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Information card for entry 7033395
Preview
| Coordinates | 7033395.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H24 Cu2 N4 O3 S2 |
|---|---|
| Calculated formula | C26 H24 Cu2 N4 O3 S2 |
| SMILES | [Cu]123[N](=Cc4c5[S]1[Cu]1(Oc6c([N]1=Cc5cc(c4)C)cccc6)([n]1n3ccc1)[O]=S(C)C)c1c(O2)cccc1 |
| Title of publication | The structure, magnetism and EPR spectra of a (μ-thiophenolato)(μ-pyrazolato-N,N') double bridged dicopper(ii) complex. |
| Authors of publication | Khadir, Narjes; Boghaei, Davar M.; Assoud, Abdeljalil; Nascimento, Otaciro R.; Nicotina, Amanda; Ghivelder, Luis; Calvo, Rafael |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2015 |
| Journal volume | 44 |
| Journal issue | 5 |
| Pages of publication | 2431 - 2438 |
| a | 6.9313 ± 0.0002 Å |
| b | 14.7303 ± 0.0005 Å |
| c | 24.8075 ± 0.0007 Å |
| α | 90° |
| β | 94.823 ± 0.002° |
| γ | 90° |
| Cell volume | 2523.88 ± 0.13 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0906 |
| Residual factor for significantly intense reflections | 0.0443 |
| Weighted residual factors for significantly intense reflections | 0.0824 |
| Weighted residual factors for all reflections included in the refinement | 0.0938 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.996 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301849 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
7033395.cif |
| 180039 | 2016-03-25 | cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/33. |
7033395.cif |
| 133378 | 2015-03-06 | cif/ Updating files of 7033395 Original log message: Adding full bibliography for 7033395.cif. |
7033395.cif |
| 128537 | 2014-12-12 | cif/ Adding structures of 7033395 via cif-deposit CGI script. |
7033395.cif |
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Users of the data should acknowledge the original authors of the
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